REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1lyw_1_C DATA FIRST_RESID 3 DATA SEQUENCE IPEVLKNYMD AQYYGEIGIG TPPQcFTVVF DTGSSNLWVP SIHcKLLDIA DATA SEQUENCE cWIHHKYNSD KSSTYVKNGT SFDIHYGSGS LSGYLSQDTV SVPcQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.080 176.117 -0.062 0.000 1.063 3 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 3 I CB 0.000 37.977 38.000 -0.038 0.000 1.214 4 P HA 0.085 nan 4.420 nan 0.000 0.268 4 P C 1.042 178.259 177.300 -0.138 0.000 1.204 4 P CA -0.380 62.673 63.100 -0.078 0.000 0.768 4 P CB 0.737 32.408 31.700 -0.047 0.000 0.842 5 E N 4.039 124.114 120.200 -0.209 0.000 2.284 5 E HA -0.370 nan 4.350 nan 0.000 0.200 5 E C 1.899 178.352 176.600 -0.245 0.000 1.008 5 E CA 2.521 58.724 56.400 -0.329 0.000 0.829 5 E CB -1.412 27.998 29.700 -0.484 0.000 0.744 5 E HN 0.616 8.863 8.360 -0.189 0.000 0.491 6 V N 1.371 121.198 119.914 -0.146 0.000 2.324 6 V HA -0.306 nan 4.120 nan 0.000 0.250 6 V C 1.448 177.473 176.094 -0.115 0.000 1.060 6 V CA 2.518 64.758 62.300 -0.100 0.000 1.042 6 V CB -0.853 30.935 31.823 -0.059 0.000 0.650 6 V HN -0.010 8.045 8.190 -0.121 0.061 0.450 7 L N -5.797 115.351 121.223 -0.125 0.000 2.341 7 L HA -0.085 nan 4.340 nan 0.000 0.214 7 L C 0.186 176.959 176.870 -0.161 0.000 1.115 7 L CA 0.486 55.258 54.840 -0.112 0.000 0.820 7 L CB 0.155 42.166 42.059 -0.081 0.000 0.944 7 L HN -0.330 7.809 8.230 -0.126 0.016 0.452 8 K N -1.168 119.065 120.400 -0.279 0.000 2.339 8 K HA -0.098 nan 4.320 nan 0.000 0.286 8 K C -0.048 176.273 176.600 -0.465 0.000 1.050 8 K CA -0.155 55.858 56.287 -0.457 0.000 0.956 8 K CB 0.059 32.060 32.500 -0.832 0.000 0.990 8 K HN -0.758 7.147 8.250 -0.293 0.169 0.475 9 N N 4.520 123.079 118.700 -0.235 0.000 2.024 9 N HA -0.281 nan 4.740 nan 0.000 0.189 9 N C 0.289 175.840 175.510 0.068 0.000 1.095 9 N CA 2.048 55.070 53.050 -0.047 0.000 0.890 9 N CB 0.060 38.583 38.487 0.060 0.000 1.050 9 N HN 0.479 8.772 8.380 -0.146 0.000 0.429 10 Y N -8.045 112.242 120.300 -0.021 0.000 4.897 10 Y HA -0.295 nan 4.550 nan 0.000 0.263 10 Y C -0.231 175.649 175.900 -0.034 0.000 0.945 10 Y CA 0.808 58.894 58.100 -0.024 0.000 1.858 10 Y CB -1.949 36.529 38.460 0.030 0.000 1.296 10 Y HN 0.143 8.699 8.280 0.459 0.000 0.490 11 M N -1.639 118.029 119.600 0.114 0.000 2.514 11 M HA 0.071 nan 4.480 nan 0.000 0.258 11 M C -0.039 176.257 176.300 -0.007 0.000 1.159 11 M CA 0.687 56.015 55.300 0.047 0.000 1.116 11 M CB 1.610 34.233 32.600 0.037 0.000 1.333 11 M HN -0.419 8.049 8.290 0.102 -0.117 0.487 12 D N -1.353 119.042 120.400 -0.008 0.000 3.595 12 D HA 0.047 nan 4.640 nan 0.000 0.253 12 D C -1.468 174.823 176.300 -0.015 0.000 1.395 12 D CA 0.285 54.260 54.000 -0.041 0.000 0.820 12 D CB 1.538 42.325 40.800 -0.021 0.000 1.431 12 D HN -0.372 8.342 8.370 0.028 -0.327 0.690 13 A N 0.782 123.591 122.820 -0.018 0.000 2.366 13 A HA 0.100 nan 4.320 nan 0.000 0.249 13 A C -0.346 177.288 177.584 0.083 0.000 1.084 13 A CA 0.055 52.123 52.037 0.052 0.000 0.794 13 A CB 1.391 20.444 19.000 0.089 0.000 1.034 13 A HN -0.389 7.710 8.150 -0.085 0.000 0.491 14 Q N -0.815 118.963 119.800 -0.037 0.000 2.259 14 Q HA -0.042 nan 4.340 nan 0.000 0.201 14 Q C 0.137 175.949 176.000 -0.314 0.000 0.938 14 Q CA 1.756 57.413 55.803 -0.245 0.000 0.872 14 Q CB 0.884 29.256 28.738 -0.610 0.000 0.971 14 Q HN 0.436 8.675 8.270 -0.052 0.000 0.494 15 Y N -0.759 119.619 120.300 0.129 0.000 2.518 15 Y HA 0.139 nan 4.550 nan 0.000 0.344 15 Y C -1.502 174.366 175.900 -0.054 0.000 0.982 15 Y CA -1.915 56.221 58.100 0.060 0.000 1.234 15 Y CB -1.392 37.171 38.460 0.171 0.000 1.114 15 Y HN -0.386 7.871 8.280 -0.039 0.000 0.515 16 Y N -0.277 119.864 120.300 -0.265 0.000 2.519 16 Y HA 0.628 nan 4.550 nan 0.000 0.336 16 Y C -1.739 173.783 175.900 -0.629 0.000 1.089 16 Y CA -2.019 55.664 58.100 -0.694 0.000 1.025 16 Y CB 2.365 40.586 38.460 -0.397 0.000 1.318 16 Y HN -0.230 7.743 8.280 -0.511 0.000 0.452 17 G N -0.404 107.919 108.800 -0.794 0.000 2.788 17 G HA2 0.139 nan 3.960 nan 0.000 0.293 17 G HA3 0.139 nan 3.960 nan 0.000 0.293 17 G C -3.351 171.538 174.900 -0.017 0.000 1.392 17 G CA -0.952 44.020 45.100 -0.212 0.000 0.810 17 G HN 0.468 8.077 8.290 -1.136 0.000 0.508 18 E N -0.218 120.038 120.200 0.093 0.000 2.156 18 E HA 0.789 nan 4.350 nan 0.000 0.279 18 E C -0.611 176.077 176.600 0.147 0.000 0.965 18 E CA -1.121 55.344 56.400 0.109 0.000 0.789 18 E CB 1.331 31.080 29.700 0.082 0.000 1.098 18 E HN 0.174 8.594 8.360 0.100 0.000 0.397 19 I N 0.251 120.920 120.570 0.164 0.000 3.237 19 I HA 0.955 nan 4.170 nan 0.000 0.308 19 I C -1.613 174.609 176.117 0.175 0.000 1.093 19 I CA -2.780 58.616 61.300 0.160 0.000 1.001 19 I CB 3.686 41.781 38.000 0.159 0.000 1.245 19 I HN 0.595 8.909 8.210 0.173 0.000 0.485 20 G N -2.007 106.889 108.800 0.160 0.000 2.662 20 G HA2 0.704 nan 3.960 nan 0.000 0.302 20 G HA3 0.704 nan 3.960 nan 0.000 0.302 20 G C -2.760 172.262 174.900 0.203 0.000 1.389 20 G CA -0.969 44.241 45.100 0.184 0.000 0.998 20 G HN -0.138 8.227 8.290 0.125 0.000 0.502 21 I N 4.272 125.029 120.570 0.312 0.000 2.418 21 I HA 0.388 nan 4.170 nan 0.000 0.287 21 I C -1.349 174.975 176.117 0.344 0.000 1.008 21 I CA -1.205 60.239 61.300 0.240 0.000 1.104 21 I CB 2.035 40.082 38.000 0.078 0.000 1.264 21 I HN 0.704 9.066 8.210 0.444 0.115 0.438 22 G N 6.695 115.652 108.800 0.261 0.000 2.497 22 G HA2 -0.194 nan 3.960 nan 0.000 0.686 22 G HA3 -0.194 nan 3.960 nan 0.000 0.686 22 G C -2.556 172.440 174.900 0.160 0.000 1.288 22 G CA -0.556 44.711 45.100 0.277 0.000 0.899 22 G HN -0.128 8.269 8.290 0.180 0.000 0.608 23 T N 2.070 116.702 114.554 0.130 0.000 2.864 23 T HA 0.486 nan 4.350 nan 0.000 0.299 23 T C -1.700 173.036 174.700 0.059 0.000 1.011 23 T CA -2.070 60.079 62.100 0.082 0.000 0.975 23 T CB 1.407 70.319 68.868 0.074 0.000 0.962 23 T HN -0.279 8.051 8.240 0.150 0.000 0.448 24 P HA 0.199 nan 4.420 nan 0.000 0.270 24 P C -1.829 175.500 177.300 0.048 0.000 1.223 24 P CA -1.943 61.176 63.100 0.032 0.000 0.785 24 P CB -0.853 30.852 31.700 0.009 0.000 0.923 25 P HA 0.028 nan 4.420 nan 0.000 0.267 25 P C -1.371 175.951 177.300 0.037 0.000 1.200 25 P CA 0.207 63.345 63.100 0.065 0.000 0.772 25 P CB 0.569 32.296 31.700 0.045 0.000 0.855 26 Q N 1.601 121.451 119.800 0.083 0.000 2.347 26 Q HA 0.259 nan 4.340 nan 0.000 0.265 26 Q C -0.687 175.226 176.000 -0.145 0.000 1.024 26 Q CA -1.622 54.161 55.803 -0.032 0.000 0.731 26 Q CB 2.594 31.417 28.738 0.140 0.000 1.245 26 Q HN 0.231 8.606 8.270 0.171 -0.003 0.472 27 c N 4.095 122.520 118.600 -0.292 0.000 2.676 27 c HA 0.413 nan 4.570 nan 0.000 0.416 27 c C -0.561 173.218 174.090 -0.519 0.000 1.299 27 c CA 0.871 57.062 56.329 -0.229 0.000 2.048 27 c CB -0.499 41.925 42.510 -0.144 0.000 2.713 27 c HN 0.804 8.868 8.230 -0.277 0.000 0.624 28 F N 1.758 121.772 119.950 0.107 0.000 2.631 28 F HA 0.190 nan 4.527 nan 0.000 0.308 28 F C -1.373 174.445 175.800 0.029 0.000 1.097 28 F CA -0.737 57.333 58.000 0.116 0.000 0.952 28 F CB 4.934 43.946 39.000 0.020 0.000 1.307 28 F HN 0.724 9.143 8.300 0.199 0.000 0.450 29 T N 4.002 118.641 114.554 0.141 0.000 2.744 29 T HA 0.572 nan 4.350 nan 0.000 0.291 29 T C -0.344 174.296 174.700 -0.099 0.000 0.957 29 T CA 0.056 62.165 62.100 0.015 0.000 1.002 29 T CB -0.280 68.566 68.868 -0.037 0.000 0.919 29 T HN 0.268 8.578 8.240 0.118 0.000 0.468 30 V N 2.798 122.622 119.914 -0.150 0.000 2.914 30 V HA 0.579 nan 4.120 nan 0.000 0.314 30 V C -1.550 174.314 176.094 -0.384 0.000 1.084 30 V CA -2.509 59.626 62.300 -0.275 0.000 0.963 30 V CB 3.386 35.104 31.823 -0.175 0.000 1.025 30 V HN 0.745 8.859 8.190 -0.126 0.000 0.432 31 V N 0.011 119.702 119.914 -0.372 0.000 2.509 31 V HA 0.447 nan 4.120 nan 0.000 0.284 31 V C 0.156 176.160 176.094 -0.151 0.000 1.047 31 V CA -0.673 61.453 62.300 -0.289 0.000 0.952 31 V CB -0.061 31.582 31.823 -0.300 0.000 0.988 31 V HN 0.072 8.011 8.190 -0.418 0.000 0.469 32 F N 6.999 126.992 119.950 0.071 0.000 2.368 32 F HA 0.080 nan 4.527 nan 0.000 0.362 32 F C -0.572 175.276 175.800 0.081 0.000 1.137 32 F CA -2.367 55.664 58.000 0.051 0.000 1.161 32 F CB -0.433 38.604 39.000 0.063 0.000 1.265 32 F HN 0.458 8.572 8.300 -0.133 0.106 0.530 33 D N 5.478 126.017 120.400 0.231 0.000 2.460 33 D HA 0.141 nan 4.640 nan 0.000 0.232 33 D C 0.682 177.063 176.300 0.136 0.000 1.079 33 D CA -1.511 52.603 54.000 0.190 0.000 0.864 33 D CB 1.127 42.047 40.800 0.200 0.000 1.048 33 D HN 0.006 8.500 8.370 0.207 0.000 0.523 34 T N 0.260 114.883 114.554 0.115 0.000 3.284 34 T HA 0.151 nan 4.350 nan 0.000 0.252 34 T C 0.824 175.561 174.700 0.062 0.000 1.144 34 T CA -0.016 62.122 62.100 0.064 0.000 1.021 34 T CB -0.654 68.237 68.868 0.037 0.000 0.984 34 T HN 0.368 8.690 8.240 0.136 0.000 0.545 35 G N 0.850 109.701 108.800 0.085 0.000 3.324 35 G HA2 0.234 nan 3.960 nan 0.000 0.251 35 G HA3 0.234 nan 3.960 nan 0.000 0.251 35 G C -1.468 173.477 174.900 0.075 0.000 1.072 35 G CA -0.300 44.842 45.100 0.069 0.000 0.787 35 G HN 0.044 8.539 8.290 0.112 -0.138 0.537 36 S N -2.272 113.480 115.700 0.087 0.000 2.625 36 S HA 0.299 nan 4.470 nan 0.000 0.271 36 S C -1.078 173.564 174.600 0.069 0.000 1.161 36 S CA -0.413 57.843 58.200 0.092 0.000 0.820 36 S CB 1.863 65.150 63.200 0.145 0.000 1.137 36 S HN -0.449 7.854 8.310 0.086 0.059 0.470 37 S N 0.062 115.797 115.700 0.059 0.000 2.847 37 S HA 0.112 nan 4.470 nan 0.000 0.254 37 S C -0.959 173.655 174.600 0.022 0.000 1.039 37 S CA 0.404 58.624 58.200 0.033 0.000 1.113 37 S CB 0.732 63.945 63.200 0.021 0.000 1.092 37 S HN 0.177 8.528 8.310 0.069 0.000 0.620 38 N N 1.163 119.887 118.700 0.041 0.000 2.430 38 N HA 0.167 nan 4.740 nan 0.000 0.298 38 N C -1.473 174.048 175.510 0.018 0.000 1.130 38 N CA -0.050 53.012 53.050 0.021 0.000 0.894 38 N CB 1.259 39.758 38.487 0.021 0.000 1.209 38 N HN -0.503 7.920 8.380 0.072 0.000 0.503 39 L N 3.036 124.244 121.223 -0.026 0.000 2.341 39 L HA 0.347 nan 4.340 nan 0.000 0.278 39 L C -1.047 175.802 176.870 -0.035 0.000 1.005 39 L CA -0.308 54.484 54.840 -0.081 0.000 0.818 39 L CB 1.620 43.617 42.059 -0.102 0.000 1.259 39 L HN 0.008 8.213 8.230 -0.042 0.000 0.418 40 W N 2.139 123.314 121.300 -0.209 0.000 3.217 40 W HA 0.376 nan 4.660 nan 0.000 0.323 40 W C -2.483 173.879 176.519 -0.262 0.000 1.216 40 W CA -1.379 55.822 57.345 -0.241 0.000 1.194 40 W CB 1.047 30.379 29.460 -0.214 0.000 1.397 40 W HN -0.319 7.625 8.180 -0.393 0.000 0.537 41 V N -4.053 115.869 119.914 0.015 0.000 3.159 41 V HA 0.377 nan 4.120 nan 0.000 0.308 41 V C -2.938 173.210 176.094 0.091 0.000 1.190 41 V CA -3.374 58.770 62.300 -0.259 0.000 1.037 41 V CB 1.054 32.360 31.823 -0.860 0.000 1.060 41 V HN 0.111 8.366 8.190 0.107 0.000 0.437 42 P HA 0.238 nan 4.420 nan 0.000 0.271 42 P C -1.001 176.371 177.300 0.120 0.000 1.220 42 P CA -0.413 62.797 63.100 0.183 0.000 0.768 42 P CB 0.831 32.667 31.700 0.226 0.000 0.848 43 S N 1.280 117.027 115.700 0.078 0.000 2.632 43 S HA 0.307 nan 4.470 nan 0.000 0.267 43 S C 0.188 174.798 174.600 0.018 0.000 1.276 43 S CA -1.309 56.904 58.200 0.023 0.000 0.998 43 S CB 1.299 64.475 63.200 -0.040 0.000 0.953 43 S HN -0.027 8.329 8.310 0.077 0.000 0.547 44 I N 0.790 121.287 120.570 -0.121 0.000 3.059 44 I HA -0.069 nan 4.170 nan 0.000 0.270 44 I C 0.480 176.559 176.117 -0.063 0.000 1.238 44 I CA 0.742 61.970 61.300 -0.120 0.000 1.478 44 I CB 0.620 38.486 38.000 -0.223 0.000 1.097 44 I HN -0.004 8.074 8.210 -0.220 0.000 0.455 45 H N 0.991 120.117 119.070 0.093 0.000 2.768 45 H HA 0.008 nan 4.556 nan 0.000 0.228 45 H C -0.714 174.662 175.328 0.080 0.000 1.812 45 H CA -1.367 54.737 56.048 0.093 0.000 1.273 45 H CB -2.068 27.776 29.762 0.138 0.000 1.631 45 H HN -0.235 7.850 8.280 -0.237 0.052 0.526 46 c N 2.271 120.966 118.600 0.159 0.000 2.611 46 c HA -0.131 nan 4.570 nan 0.000 0.416 46 c C 1.482 175.632 174.090 0.099 0.000 1.366 46 c CA 0.921 57.319 56.329 0.115 0.000 1.761 46 c CB 0.842 43.418 42.510 0.109 0.000 2.619 46 c HN 0.175 8.424 8.230 0.143 0.067 0.606 47 K N 2.196 122.636 120.400 0.066 0.000 2.025 47 K HA -0.226 nan 4.320 nan 0.000 0.207 47 K C -0.644 175.981 176.600 0.041 0.000 1.049 47 K CA 1.732 58.045 56.287 0.044 0.000 0.933 47 K CB 0.188 32.697 32.500 0.015 0.000 0.714 47 K HN 0.275 8.557 8.250 0.053 0.000 0.438 48 L N -3.203 118.045 121.223 0.041 0.000 2.362 48 L HA 0.169 nan 4.340 nan 0.000 0.271 48 L C -0.883 176.022 176.870 0.058 0.000 1.002 48 L CA -0.741 54.123 54.840 0.040 0.000 0.818 48 L CB 1.823 43.897 42.059 0.025 0.000 1.298 48 L HN -0.604 7.651 8.230 0.041 0.000 0.420 49 L N 4.144 125.403 121.223 0.061 0.000 2.356 49 L HA 0.106 nan 4.340 nan 0.000 0.282 49 L C -0.930 175.980 176.870 0.068 0.000 1.132 49 L CA -0.330 54.560 54.840 0.084 0.000 0.923 49 L CB -0.479 41.635 42.059 0.092 0.000 1.278 49 L HN 0.203 8.463 8.230 0.049 0.000 0.436 50 D N 5.423 125.868 120.400 0.075 0.000 2.616 50 D HA 0.115 nan 4.640 nan 0.000 0.260 50 D C 0.939 177.287 176.300 0.081 0.000 1.158 50 D CA -1.518 52.513 54.000 0.050 0.000 1.085 50 D CB 1.415 42.238 40.800 0.039 0.000 1.222 50 D HN -0.473 7.951 8.370 0.090 0.000 0.626 51 I N -0.136 120.461 120.570 0.044 0.000 2.068 51 I HA -0.412 nan 4.170 nan 0.000 0.238 51 I C 2.054 178.215 176.117 0.074 0.000 1.046 51 I CA 3.049 64.384 61.300 0.059 0.000 1.306 51 I CB -0.978 37.027 38.000 0.009 0.000 1.023 51 I HN 0.080 8.300 8.210 0.016 0.000 0.399 52 A N -0.901 121.930 122.820 0.018 0.000 2.084 52 A HA -0.205 nan 4.320 nan 0.000 0.221 52 A C 2.608 180.242 177.584 0.083 0.000 1.161 52 A CA 2.728 54.735 52.037 -0.050 0.000 0.653 52 A CB -1.150 17.951 19.000 0.168 0.000 0.802 52 A HN 0.293 8.467 8.150 0.039 0.000 0.457 53 c N -3.185 115.502 118.600 0.146 0.000 2.563 53 c HA 0.052 nan 4.570 nan 0.000 0.268 53 c C 1.033 175.239 174.090 0.193 0.000 1.365 53 c CA 0.996 57.431 56.329 0.176 0.000 1.754 53 c CB -1.299 41.304 42.510 0.154 0.000 1.932 53 c HN -0.374 7.951 8.230 0.134 -0.014 0.536 54 W N 1.954 123.254 121.300 -0.000 0.000 2.539 54 W HA -0.056 nan 4.660 nan 0.000 0.281 54 W C 0.533 177.044 176.519 -0.013 0.000 1.220 54 W CA 2.491 59.835 57.345 -0.002 0.000 1.332 54 W CB 1.027 30.477 29.460 -0.016 0.000 1.095 54 W HN -0.243 7.945 8.180 0.293 0.168 0.571 55 I N -8.127 112.409 120.570 -0.056 0.000 3.427 55 I HA -0.009 nan 4.170 nan 0.000 0.288 55 I C 0.141 176.171 176.117 -0.144 0.000 1.249 55 I CA 0.502 61.681 61.300 -0.202 0.000 1.421 55 I CB -0.043 37.905 38.000 -0.087 0.000 1.086 55 I HN -0.551 7.717 8.210 0.097 0.000 0.448 56 H N 0.536 119.602 119.070 -0.006 0.000 2.525 56 H HA 0.151 nan 4.556 nan 0.000 0.339 56 H C -0.640 174.748 175.328 0.099 0.000 1.109 56 H CA -0.729 55.319 56.048 -0.000 0.000 1.352 56 H CB 1.108 30.913 29.762 0.072 0.000 1.461 56 H HN -0.799 7.460 8.280 -0.035 0.000 0.533 57 H N 2.255 121.457 119.070 0.219 0.000 2.848 57 H HA -0.047 nan 4.556 nan 0.000 0.317 57 H C -0.803 174.784 175.328 0.432 0.000 1.046 57 H CA 0.146 56.279 56.048 0.143 0.000 1.470 57 H CB 0.702 30.417 29.762 -0.078 0.000 1.483 57 H HN 0.177 8.500 8.280 0.072 0.000 0.548 58 K N 3.430 124.106 120.400 0.458 0.000 2.207 58 K HA 0.193 nan 4.320 nan 0.000 0.255 58 K C -1.343 175.566 176.600 0.514 0.000 0.941 58 K CA -1.811 54.740 56.287 0.439 0.000 0.825 58 K CB 2.209 34.833 32.500 0.207 0.000 1.119 58 K HN 0.128 8.540 8.250 0.270 0.000 0.430 59 Y N 5.520 126.024 120.300 0.341 0.000 2.335 59 Y HA -0.211 nan 4.550 nan 0.000 0.331 59 Y C -2.241 173.685 175.900 0.043 0.000 1.094 59 Y CA 0.216 58.498 58.100 0.303 0.000 1.253 59 Y CB 1.422 39.944 38.460 0.103 0.000 1.203 59 Y HN 0.774 9.288 8.280 0.390 0.000 0.508 60 N N 6.598 125.001 118.700 -0.494 0.000 2.511 60 N HA 0.271 nan 4.740 nan 0.000 0.249 60 N C 0.673 175.653 175.510 -0.884 0.000 0.971 60 N CA -1.947 50.774 53.050 -0.548 0.000 0.938 60 N CB 0.690 39.007 38.487 -0.283 0.000 1.131 60 N HN -0.379 8.073 8.380 -0.356 -0.286 0.505 61 S N 5.926 121.072 115.700 -0.925 0.000 2.399 61 S HA -0.280 nan 4.470 nan 0.000 0.231 61 S C 1.644 175.966 174.600 -0.464 0.000 1.022 61 S CA 3.048 60.736 58.200 -0.853 0.000 0.983 61 S CB -0.088 62.487 63.200 -1.043 0.000 0.803 61 S HN 0.729 8.623 8.310 -0.693 0.000 0.480 62 D N 3.119 123.331 120.400 -0.312 0.000 2.221 62 D HA -0.147 nan 4.640 nan 0.000 0.204 62 D C 1.097 177.326 176.300 -0.119 0.000 0.982 62 D CA 2.552 56.459 54.000 -0.155 0.000 0.857 62 D CB -0.285 40.458 40.800 -0.095 0.000 0.934 62 D HN -0.062 8.249 8.370 -0.314 -0.130 0.475 63 K N -3.018 117.285 120.400 -0.162 0.000 2.446 63 K HA 0.097 nan 4.320 nan 0.000 0.203 63 K C -0.998 175.563 176.600 -0.066 0.000 1.027 63 K CA -0.531 55.695 56.287 -0.102 0.000 1.166 63 K CB 0.328 32.763 32.500 -0.108 0.000 0.869 63 K HN -0.655 7.563 8.250 -0.246 -0.115 0.504 64 S N -0.544 115.126 115.700 -0.050 0.000 2.596 64 S HA 0.230 nan 4.470 nan 0.000 0.318 64 S C 0.998 175.662 174.600 0.106 0.000 1.097 64 S CA -2.237 55.995 58.200 0.054 0.000 1.080 64 S CB 1.020 64.305 63.200 0.142 0.000 0.991 64 S HN -0.369 7.718 8.310 -0.090 0.169 0.471 65 S N 8.544 124.298 115.700 0.090 0.000 2.507 65 S HA -0.056 nan 4.470 nan 0.000 0.235 65 S C 0.738 175.406 174.600 0.113 0.000 0.988 65 S CA 2.565 60.819 58.200 0.090 0.000 0.944 65 S CB 0.005 63.241 63.200 0.060 0.000 0.762 65 S HN 0.721 9.074 8.310 0.072 0.000 0.526 66 T N -2.065 112.574 114.554 0.142 0.000 3.069 66 T HA 0.099 nan 4.350 nan 0.000 0.252 66 T C -0.528 174.278 174.700 0.177 0.000 1.053 66 T CA -0.554 61.626 62.100 0.133 0.000 0.964 66 T CB -0.074 68.861 68.868 0.112 0.000 1.005 66 T HN -0.715 7.572 8.240 0.155 0.046 0.532 67 Y N 3.617 123.988 120.300 0.118 0.000 2.597 67 Y HA -0.256 nan 4.550 nan 0.000 0.336 67 Y C -0.781 175.186 175.900 0.112 0.000 1.216 67 Y CA 1.600 59.791 58.100 0.151 0.000 1.463 67 Y CB 0.954 39.525 38.460 0.186 0.000 1.303 67 Y HN -0.767 7.659 8.280 0.335 0.055 0.576 68 V N 8.593 128.038 119.914 -0.782 0.000 2.567 68 V HA 0.226 nan 4.120 nan 0.000 0.298 68 V C -1.663 173.827 176.094 -1.006 0.000 1.047 68 V CA -1.094 60.839 62.300 -0.613 0.000 0.880 68 V CB 2.825 34.496 31.823 -0.253 0.000 1.009 68 V HN 0.611 8.248 8.190 -0.922 0.000 0.429 69 K N 7.807 127.760 120.400 -0.745 0.000 2.344 69 K HA -0.205 nan 4.320 nan 0.000 0.260 69 K C -1.137 175.403 176.600 -0.101 0.000 0.988 69 K CA 1.546 57.681 56.287 -0.254 0.000 0.909 69 K CB 0.411 32.972 32.500 0.101 0.000 0.968 69 K HN 0.232 8.222 8.250 -0.433 0.000 0.505 70 N N 1.755 120.493 118.700 0.063 0.000 3.192 70 N HA 0.086 nan 4.740 nan 0.000 0.293 70 N C 0.429 176.003 175.510 0.106 0.000 1.008 70 N CA 0.243 53.336 53.050 0.071 0.000 1.375 70 N CB 2.085 40.629 38.487 0.096 0.000 1.032 70 N HN 0.234 8.722 8.380 0.181 0.000 1.227 71 G N -0.310 108.608 108.800 0.195 0.000 2.217 71 G HA2 -0.377 nan 3.960 nan 0.000 0.246 71 G HA3 -0.377 nan 3.960 nan 0.000 0.246 71 G C -0.800 174.176 174.900 0.127 0.000 0.990 71 G CA 0.315 45.472 45.100 0.095 0.000 0.627 71 G HN -0.128 8.355 8.290 0.322 0.000 0.522 72 T N 6.099 120.746 114.554 0.155 0.000 2.734 72 T HA -0.176 nan 4.350 nan 0.000 0.269 72 T C -0.020 174.811 174.700 0.219 0.000 0.964 72 T CA 1.292 63.478 62.100 0.143 0.000 1.226 72 T CB -0.749 68.191 68.868 0.121 0.000 0.910 72 T HN -0.465 8.043 8.240 0.151 -0.177 0.534 73 S N 7.596 123.392 115.700 0.160 0.000 2.568 73 S HA 0.126 nan 4.470 nan 0.000 0.282 73 S C -0.978 173.720 174.600 0.163 0.000 1.338 73 S CA 1.597 59.879 58.200 0.136 0.000 1.045 73 S CB 0.647 63.865 63.200 0.031 0.000 0.873 73 S HN 0.093 8.464 8.310 0.101 0.000 0.516 74 F N 1.918 121.890 119.950 0.037 0.000 2.603 74 F HA 0.457 nan 4.527 nan 0.000 0.317 74 F C -2.235 173.541 175.800 -0.040 0.000 1.066 74 F CA -2.011 55.987 58.000 -0.004 0.000 0.941 74 F CB 3.636 42.625 39.000 -0.020 0.000 1.291 74 F HN -0.034 8.088 8.300 -0.296 0.000 0.472 75 D N 0.891 121.355 120.400 0.107 0.000 2.937 75 D HA 0.423 nan 4.640 nan 0.000 0.215 75 D C -1.697 174.648 176.300 0.075 0.000 1.274 75 D CA 0.131 54.117 54.000 -0.024 0.000 0.869 75 D CB 3.363 44.127 40.800 -0.061 0.000 1.675 75 D HN 0.058 8.568 8.370 0.232 0.000 0.538 76 I N 2.900 123.484 120.570 0.022 0.000 2.534 76 I HA 0.256 nan 4.170 nan 0.000 0.288 76 I C -1.836 174.306 176.117 0.041 0.000 1.077 76 I CA -1.438 59.905 61.300 0.071 0.000 1.051 76 I CB 3.397 41.456 38.000 0.100 0.000 1.234 76 I HN 0.719 8.881 8.210 -0.080 0.000 0.425 77 H N 9.080 128.195 119.070 0.075 0.000 2.820 77 H HA -0.007 nan 4.556 nan 0.000 0.278 77 H C -0.399 175.069 175.328 0.234 0.000 1.142 77 H CA -1.006 55.097 56.048 0.091 0.000 1.346 77 H CB 0.102 29.900 29.762 0.059 0.000 1.438 77 H HN 0.419 8.850 8.280 0.251 0.000 0.473 78 Y N 6.193 126.475 120.300 -0.030 0.000 2.584 78 Y HA -0.173 nan 4.550 nan 0.000 0.317 78 Y C 0.435 176.378 175.900 0.073 0.000 1.208 78 Y CA -0.537 57.577 58.100 0.024 0.000 1.299 78 Y CB -0.376 38.080 38.460 -0.007 0.000 1.047 78 Y HN 0.353 8.567 8.280 0.027 0.082 0.506 79 G N -0.420 108.621 108.800 0.402 0.000 5.229 79 G HA2 -0.613 nan 3.960 nan 0.000 0.250 79 G HA3 -0.613 nan 3.960 nan 0.000 0.250 79 G C 1.040 176.072 174.900 0.221 0.000 1.380 79 G CA 1.427 46.755 45.100 0.380 0.000 0.933 79 G HN -0.178 8.335 8.290 0.605 0.140 0.731 80 S N 3.483 119.258 115.700 0.124 0.000 2.399 80 S HA -0.185 nan 4.470 nan 0.000 0.231 80 S C 0.371 174.980 174.600 0.016 0.000 1.022 80 S CA 2.390 60.636 58.200 0.077 0.000 0.983 80 S CB 0.340 63.588 63.200 0.079 0.000 0.803 80 S HN 0.207 8.544 8.310 0.130 0.051 0.480 81 G N -0.651 108.121 108.800 -0.046 0.000 2.815 81 G HA2 0.058 nan 3.960 nan 0.000 0.305 81 G HA3 0.058 nan 3.960 nan 0.000 0.305 81 G C -2.605 172.048 174.900 -0.413 0.000 1.277 81 G CA -0.867 44.121 45.100 -0.186 0.000 0.795 81 G HN -0.803 7.388 8.290 0.044 0.125 0.528 82 S N -1.191 114.291 115.700 -0.363 0.000 2.571 82 S HA 0.512 nan 4.470 nan 0.000 0.284 82 S C -1.250 173.103 174.600 -0.411 0.000 1.128 82 S CA -0.490 57.478 58.200 -0.387 0.000 0.970 82 S CB 1.708 64.732 63.200 -0.294 0.000 1.039 82 S HN -0.132 8.017 8.310 -0.269 0.000 0.485 83 L N 8.148 129.043 121.223 -0.546 0.000 2.287 83 L HA 0.475 nan 4.340 nan 0.000 0.287 83 L C -2.332 174.285 176.870 -0.421 0.000 1.022 83 L CA -0.913 53.569 54.840 -0.596 0.000 0.814 83 L CB 2.805 44.309 42.059 -0.926 0.000 1.217 83 L HN 0.765 8.669 8.230 -0.542 0.000 0.420 84 S N 4.344 119.720 115.700 -0.541 0.000 2.607 84 S HA 0.756 nan 4.470 nan 0.000 0.273 84 S C -1.044 172.956 174.600 -0.999 0.000 1.148 84 S CA -1.856 55.789 58.200 -0.925 0.000 0.833 84 S CB 3.737 66.617 63.200 -0.534 0.000 1.130 84 S HN 0.168 8.185 8.310 -0.489 0.000 0.470 85 G N -1.384 106.647 108.800 -1.282 0.000 2.591 85 G HA2 0.245 nan 3.960 nan 0.000 0.104 85 G HA3 0.245 nan 3.960 nan 0.000 0.104 85 G C -3.192 171.545 174.900 -0.271 0.000 1.097 85 G CA 0.916 45.685 45.100 -0.551 0.000 1.076 85 G HN -0.326 7.051 8.290 -1.522 0.000 0.485 86 Y N -3.401 116.969 120.300 0.116 0.000 2.565 86 Y HA 0.619 nan 4.550 nan 0.000 0.330 86 Y C -1.689 174.418 175.900 0.345 0.000 1.150 86 Y CA -2.183 56.074 58.100 0.261 0.000 1.055 86 Y CB 2.004 40.544 38.460 0.134 0.000 1.337 86 Y HN -0.227 7.960 8.280 -0.156 0.000 0.457 87 L N 1.113 122.600 121.223 0.441 0.000 2.467 87 L HA 0.031 nan 4.340 nan 0.000 0.270 87 L C -0.567 176.482 176.870 0.299 0.000 1.205 87 L CA 1.015 56.002 54.840 0.245 0.000 0.828 87 L CB 0.453 42.606 42.059 0.157 0.000 1.101 87 L HN 0.021 8.525 8.230 0.457 0.000 0.479 88 S N -0.681 115.127 115.700 0.179 0.000 2.556 88 S HA 0.523 nan 4.470 nan 0.000 0.271 88 S C -2.094 172.541 174.600 0.059 0.000 1.135 88 S CA -0.345 57.999 58.200 0.240 0.000 0.858 88 S CB 3.141 66.621 63.200 0.467 0.000 1.114 88 S HN -0.133 8.225 8.310 0.081 0.000 0.468 89 Q N 1.895 121.664 119.800 -0.051 0.000 2.333 89 Q HA 0.303 nan 4.340 nan 0.000 0.267 89 Q C -2.135 173.860 176.000 -0.009 0.000 1.012 89 Q CA -0.985 54.781 55.803 -0.061 0.000 0.824 89 Q CB 2.922 31.602 28.738 -0.096 0.000 1.290 89 Q HN 0.423 8.556 8.270 -0.228 0.000 0.449 90 D N 1.065 121.479 120.400 0.022 0.000 3.103 90 D HA 0.239 nan 4.640 nan 0.000 0.337 90 D C -1.692 174.635 176.300 0.045 0.000 1.356 90 D CA -0.770 53.282 54.000 0.087 0.000 0.951 90 D CB 3.282 44.186 40.800 0.173 0.000 1.438 90 D HN 0.201 8.564 8.370 -0.010 0.000 0.562 91 T N 2.891 117.486 114.554 0.069 0.000 2.809 91 T HA 0.287 nan 4.350 nan 0.000 0.296 91 T C -0.622 174.106 174.700 0.047 0.000 1.015 91 T CA -0.443 61.686 62.100 0.048 0.000 0.954 91 T CB 0.859 69.761 68.868 0.057 0.000 0.950 91 T HN 0.303 8.609 8.240 0.110 0.000 0.450 92 V N 6.754 126.681 119.914 0.022 0.000 2.461 92 V HA 0.296 nan 4.120 nan 0.000 0.275 92 V C -0.721 175.391 176.094 0.030 0.000 1.047 92 V CA -0.539 61.776 62.300 0.025 0.000 0.955 92 V CB -0.021 31.800 31.823 -0.003 0.000 0.988 92 V HN 0.533 8.729 8.190 0.009 0.000 0.471 93 S N 8.603 124.332 115.700 0.049 0.000 2.475 93 S HA 0.349 nan 4.470 nan 0.000 0.298 93 S C -1.858 172.769 174.600 0.044 0.000 1.119 93 S CA -0.833 57.392 58.200 0.040 0.000 1.085 93 S CB 1.835 65.063 63.200 0.046 0.000 1.028 93 S HN 0.589 8.833 8.310 0.068 0.108 0.489 94 V N 4.113 124.042 119.914 0.025 0.000 2.419 94 V HA 0.321 nan 4.120 nan 0.000 0.287 94 V C -1.435 174.667 176.094 0.012 0.000 1.017 94 V CA -2.519 59.795 62.300 0.023 0.000 0.844 94 V CB 1.211 33.025 31.823 -0.014 0.000 1.011 94 V HN 0.560 8.758 8.190 0.014 0.000 0.429 95 P HA 0.487 nan 4.420 nan 0.000 0.312 95 P C -1.129 176.199 177.300 0.047 0.000 1.308 95 P CA -1.096 62.033 63.100 0.050 0.000 0.743 95 P CB 1.744 33.472 31.700 0.046 0.000 1.364 96 c N -0.915 117.717 118.600 0.053 0.000 2.464 96 c HA -0.056 nan 4.570 nan 0.000 0.278 96 c C 0.524 174.627 174.090 0.023 0.000 1.375 96 c CA 0.885 57.240 56.329 0.043 0.000 1.761 96 c CB -0.238 42.296 42.510 0.041 0.000 1.944 96 c HN 0.490 8.756 8.230 0.061 0.000 0.509 97 Q N 0.000 119.812 119.800 0.020 0.000 2.315 97 Q HA 0.000 nan 4.340 nan 0.000 0.214 97 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 97 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 97 Q HN 0.000 8.257 8.270 0.026 0.028 0.481